methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate

C22H22NO4+ — CID 46500809

IUPACmethyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[N+](C)=C(/C=C/c1ccc3c(c1)OCO3)C2(C)C
InChIInChI=1S/C22H22NO4/c1-22(2)16-8-7-15(21(24)25-4)12-17(16)23(3)20(22)10-6-14-5-9-18-19(11-14)27-13-26-18/h5-12H,13H2,1-4H3/q+1/b10-6+
InChIKeyQUDAQPAVBRUHAV-UXBLZVDNSA-N
MW364.42 g/mol
LogP3.92
Rot. Bonds3

About methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate

methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate (PubChem CID 46500809) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
PubChem CID46500809
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Namemethyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[N+](C)=C(/C=C/c1ccc3c(c1)OCO3)C2(C)C
InChIInChI=1S/C22H22NO4/c1-22(2)16-8-7-15(21(24)25-4)12-17(16)23(3)20(22)10-6-14-5-9-18-19(11-14)27-13-26-18/h5-12H,13H2,1-4H3/q+1/b10-6+
InChIKeyQUDAQPAVBRUHAV-UXBLZVDNSA-N
XLogP3.92
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate (CID 46500809) is methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate is COC(=O)c1ccc2c(c1)[N+](C)=C(/C=C/c1ccc3c(c1)OCO3)C2(C)C.
What is the InChIKey of methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate?
The InChIKey is QUDAQPAVBRUHAV-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H22NO4/c1-22(2)16-8-7-15(21(24)25-4)12-17(16)23(3)20(22)10-6-14-5-9-18-19(11-14)27-13-26-18/h5-12H,13H2,1-4H3/q+1/b10-6+.
What are the key properties of methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate?
methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate is sourced from PubChem (CID 46500809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).